MassBank Record: PB005711



 Biochanin A; LC-ESI-QTOF; MS2; CE:30 eV; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: PB005711
RECORD_TITLE: Biochanin A; LC-ESI-QTOF; MS2; CE:30 eV; [M+H]+
DATE: 2016.01.19 (Created 2009.02.18, modified 2013.06.04)
AUTHORS: Heinz T, Institute of Plant Biochemistry, Halle, Germany
LICENSE: CC BY-SA
COMMENT: IPB_RECORD: 2161
COMMENT: CONFIDENCE: confident structure

CH$NAME: Biochanin A CH$NAME: 5,7-dihydroxy-3-(4-methoxyphenyl)chromen-4-one CH$COMPOUND_CLASS: Natural Product; Phytoestrogens CH$FORMULA: C16H12O5 CH$EXACT_MASS: 284.06847 CH$SMILES: COC1=CC=C(C=C1)C2=COC3=CC(=CC(=C3C2=O)O)O CH$IUPAC: InChI=1S/C16H12O5/c1-20-11-4-2-9(3-5-11)12-8-21-14-7-10(17)6-13(18)15(14)16(12)19/h2-8,17-18H,1H3 CH$LINK: INCHIKEY WUADCCWRTIWANL-UHFFFAOYSA-N CH$LINK: PUBCHEM CID:5280373
AC$INSTRUMENT: micrOTOF-Q AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV AC$MASS_SPECTROMETRY: IONIZATION ESI
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-03dl-0290000000-a8f84ce50fd8ea5a877e PK$NUM_PEAK: 125 PK$PEAK: m/z int. rel.int. 115.052 60.060 5 116.061 10.010 0 118.040 210.210 20 119.047 30.030 2 121.026 70.070 6 121.063 30.030 2 123.042 210.210 20 124.014 550.551 54 125.018 20.020 1 126.030 10.010 0 127.053 20.020 1 128.060 50.050 4 129.066 50.050 4 130.039 130.130 12 130.081 10.010 0 131.047 130.130 12 132.053 70.070 6 133.064 270.270 26 134.035 10.010 0 134.070 10.010 0 135.043 30.030 2 137.020 40.040 3 139.043 70.070 6 140.059 50.050 4 141.068 160.160 15 142.072 10.010 0 144.054 70.070 6 145.028 10.010 0 145.062 210.210 20 146.067 60.060 5 147.044 30.030 2 149.022 500.500 49 150.028 50.050 4 152.008 1621.622 161 153.016 1311.311 130 154.019 50.050 4 155.049 50.050 4 156.055 20.020 1 157.063 110.110 10 158.034 1221.221 121 159.040 160.160 15 160.049 40.040 3 161.060 60.060 5 161.096 20.020 1 163.036 50.050 4 165.017 10.010 0 165.068 20.020 1 167.036 30.030 2 168.055 370.370 36 169.063 230.230 22 170.019 450.450 44 171.038 150.150 14 171.067 10.010 0 172.048 110.110 10 173.057 90.090 8 174.062 10.010 0 175.038 10.010 0 176.047 30.030 2 177.045 10.010 0 179.033 160.160 15 180.049 20.020 1 181.064 40.040 3 183.046 50.050 4 183.075 70.070 6 184.050 110.110 10 185.057 440.440 43 186.064 430.430 42 187.068 90.090 8 188.057 20.020 1 192.035 10.010 0 195.039 20.020 1 196.049 170.170 16 197.057 1011.011 100 198.062 240.240 23 199.042 60.060 5 200.044 170.170 16 201.053 140.140 13 203.032 40.040 3 207.038 10.010 0 210.027 20.020 1 211.061 130.130 12 212.046 140.140 13 212.905 10.010 0 213.051 10000.000 999 213.260 10.010 0 213.402 10.010 0 214.057 2202.202 219 214.127 10.010 0 215.062 210.210 20 216.038 520.520 51 217.044 60.060 5 224.043 370.370 36 225.051 1061.061 105 226.058 310.310 30 227.036 150.150 14 228.037 90.090 8 229.082 1901.902 189 230.085 220.220 21 231.084 10.010 0 235.035 10.010 0 239.068 20.020 1 240.048 20.020 1 240.076 10.010 0 241.046 4354.355 434 242.053 7617.618 760 242.243 10.010 0 242.368 10.010 0 243.057 850.851 84 244.063 20.020 1 252.038 460.460 45 253.046 3603.604 359 254.048 470.470 46 255.056 50.050 4 256.033 30.030 2 256.069 10.010 0 257.074 50.050 4 261.068 10.010 0 267.065 30.030 2 269.040 5705.706 569 269.217 10.010 0 270.046 3303.303 329 271.051 390.390 38 274.042 60.060 5 285.071 1521.522 151 286.074 210.210 20 //